[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea

C21H30N4O3 — CID 166616362

IUPAC[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)CNC(N)=O)C4)CN23)cc1
InChIInChI=1S/C21H30N4O3/c1-28-17-7-5-15(6-8-17)18-3-2-4-19-16-9-14(12-25(18)19)11-24(13-16)20(26)10-23-21(22)27/h5-8,14,16,18-19H,2-4,9-13H2,1H3,(H3,22,23,27)/t14-,16+,18+,19-/m0/s1
InChIKeyUQPWKDGXKMNCNB-WLWJZTKJSA-N
MW386.50 g/mol
LogP1.74
Rot. Bonds4

About [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea

[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea (PubChem CID 166616362) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
PubChem CID166616362
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)CNC(N)=O)C4)CN23)cc1
InChIInChI=1S/C21H30N4O3/c1-28-17-7-5-15(6-8-17)18-3-2-4-19-16-9-14(12-25(18)19)11-24(13-16)20(26)10-23-21(22)27/h5-8,14,16,18-19H,2-4,9-13H2,1H3,(H3,22,23,27)/t14-,16+,18+,19-/m0/s1
InChIKeyUQPWKDGXKMNCNB-WLWJZTKJSA-N
XLogP1.74
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea with MolForge

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Related Compounds

2-(cyclopropylamino)-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;dihydrochloride
CID 171322649
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
CID 166618652
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188
N-[2-oxo-2-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]methanesulfonamide
CID 166614218
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166620690
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 166614780
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166612447
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea (CID 166616362) is [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)CNC(N)=O)C4)CN23)cc1.
What is the InChIKey of [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea?
The InChIKey is UQPWKDGXKMNCNB-WLWJZTKJSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-17-7-5-15(6-8-17)18-3-2-4-19-16-9-14(12-25(18)19)11-24(13-16)20(26)10-23-21(22)27/h5-8,14,16,18-19H,2-4,9-13H2,1H3,(H3,22,23,27)/t14-,16+,18+,19-/m0/s1.
What are the key properties of [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea?
[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea has a molecular weight of 386.50 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea is sourced from PubChem (CID 166616362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).